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LiV3O5F3

Alexandria ALEX

Alex-ID: agm005221886 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
LiV3O5F3
Alex-ID
agm005221886
Elements
4
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
293.53
ų
Cell a
3.8481
Å
Cell b
6.4772
Å
Cell c
12.0050
Å
α angle
78.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3O5F3
Li
2.00 · 8.3%
V
6.00 · 25.0%
O
10.00 · 41.7%
F
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-2.6498
eV/atom
Corrected total energy
-180.2407
eV
Raw total energy
-163.1258
eV

Electronic Structure

Indirect band gap
0.8618
eV
Direct band gap
1.0578
eV
DOS at Fermi level
-0.0686
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C3D5_1_spg6

Decomposition

Li3VF6 V4O9 LiVF4 VO2

Computed at

2023-05-09 22:29:25.174716

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221886).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005221886
data_agm005221886
_cell_length_a     3.84810
_cell_length_b     6.47716
_cell_length_c     12.00500
_cell_angle_alpha  78.81042
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.53343
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.80445 0.65637 1.00000
  Li2 Li 0.50000 0.19552 0.36851 1.00000
  V1 V 0.50000 0.85198 0.94467 1.00000
  V2 V 0.50000 0.67488 0.44471 1.00000
  V3 V 0.50000 0.74497 0.20137 1.00000
  V4 V 0.00000 0.25316 0.79719 1.00000
  V5 V 0.00000 0.32906 0.55387 1.00000
  V6 V 0.00000 0.09383 0.07356 1.00000
  O1 O 0.00000 0.96020 0.92956 1.00000
  O2 O 0.50000 0.89483 0.32971 1.00000
  O3 O 0.00000 0.83215 0.17183 1.00000
  O4 O 0.00000 0.48218 0.70288 1.00000
  O5 O 0.00000 0.61650 0.47102 1.00000
  O6 O 0.50000 0.64009 0.05128 1.00000
  O7 O 0.50000 0.37818 0.52723 1.00000
  O8 O 0.50000 0.51758 0.29837 1.00000
  O9 O 0.00000 0.10836 0.67190 1.00000
  O10 O 0.50000 0.03825 0.06422 1.00000
  F1 F 0.50000 0.76865 0.80531 1.00000
  F2 F 0.50000 0.81728 0.56931 1.00000
  F3 F 0.00000 0.34858 0.94407 1.00000
  F4 F 0.50000 0.19598 0.82337 1.00000
  F5 F 0.00000 0.18027 0.43082 1.00000
  F6 F 0.00000 0.27307 0.16885 1.00000
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